[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

C24H26N2O3S — CID 7624379

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)C1
InChIInChI=1S/C24H26N2O3S/c1-17-11-18(2)14-26(13-17)23(27)15-29-24(28)21-5-3-4-6-22(21)30-16-20-9-7-19(12-25)8-10-20/h3-10,17-18H,11,13-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyLKDNWKGXUGRLNP-ROUUACIJSA-N
MW422.55 g/mol
LogP4.51
Rot. Bonds6

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (PubChem CID 7624379) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
PubChem CID7624379
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)C1
InChIInChI=1S/C24H26N2O3S/c1-17-11-18(2)14-26(13-17)23(27)15-29-24(28)21-5-3-4-6-22(21)30-16-20-9-7-19(12-25)8-10-20/h3-10,17-18H,11,13-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyLKDNWKGXUGRLNP-ROUUACIJSA-N
XLogP4.51
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607034
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624332
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 30310438
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate
CID 7470676
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 8948231
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639537
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 42980709
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 26058523

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (CID 7624379) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The InChIKey is LKDNWKGXUGRLNP-ROUUACIJSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-17-11-18(2)14-26(13-17)23(27)15-29-24(28)21-5-3-4-6-22(21)30-16-20-9-7-19(12-25)8-10-20/h3-10,17-18H,11,13-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate has a molecular weight of 422.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 7624379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).